# Supplementary Information (SI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_mg_e42021_00
_database_code_depnum_ccdc_archive 'CCDC 2200261'
loop_
_audit_author_name
_audit_author_address
'Ivan Brito'
;University
Chile
;
_audit_update_record             
;
2022-08-11 deposited with the CCDC.	2025-02-12 downloaded from the CCDC.
;
_audit_creation_date             2022-08-11
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C19 H21 N5 O3 S'
_chemical_formula_sum            'C19 H21 N5 O3 S'
_chemical_formula_weight         399.47
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.6243(6)
_cell_length_b                   20.6113(13)
_cell_length_c                   10.7734(7)
_cell_angle_alpha                90
_cell_angle_beta                 102.261(2)
_cell_angle_gamma                90
_cell_volume                     1871.4(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    297.75
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   0.996
_shelx_estimated_absorpt_T_min   0.962
_exptl_absorpt_coefficient_mu    0.205
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       ?
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_av_unetI/netI     0.0265
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            22466
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.380
_diffrn_reflns_theta_min         3.543
_diffrn_ambient_temperature      297.75
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3814
_reflns_number_total             4675
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.416
_refine_diff_density_min         -0.345
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     255
_refine_ls_number_reflns         4675
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0566
_refine_ls_R_factor_gt           0.0438
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0482P)²+1.1866P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1104
_refine_ls_wR_factor_ref         0.1192
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N2-C1 \\sim N2-C3 \\sim N2-C19
 with sigma of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C14(H14A,H14B), C17(H17A,H17B), C20(H20A,H20B)
3.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C9(H9), C10(H10)
3.c X=CH2 refined with riding coordinates:
 N1(H1A,H1B)
3.d Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C18(H18A,H18B,H18C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.69787(5) 0.31325(2) 0.26861(4) 0.03638(13) Uani 1 1 d . . . . .
O1 O 0.37997(15) 0.26157(7) 0.53182(13) 0.0385(3) Uani 1 1 d . . . . .
O2 O 0.07056(17) 0.21326(7) 0.32537(13) 0.0411(3) Uani 1 1 d . . . . .
O3 O 0.00039(15) 0.24398(7) 0.50585(12) 0.0357(3) Uani 1 1 d . . . . .
N1 N 0.66478(18) 0.27457(8) 0.49309(15) 0.0370(4) Uani 1 1 d . . . . .
H1A H 0.610393 0.268955 0.550530 0.044 Uiso 1 1 calc R U . . .
H1B H 0.762522 0.262662 0.507040 0.044 Uiso 1 1 calc R U . . .
N5 N 0.23084(16) 0.39519(6) 0.25967(12) 0.0246(3) Uani 1 1 d . . . . .
N3 N 0.29475(18) 0.50356(7) 0.35818(13) 0.0301(3) Uani 1 1 d . . . . .
N4 N 0.2864(2) 0.53411(7) 0.47036(14) 0.0367(4) Uani 1 1 d . . . . .
C1 C 0.59850(19) 0.30135(8) 0.38396(16) 0.0262(3) Uani 1 1 d D . . . .
N2 N 0.43723(16) 0.32008(6) 0.36583(12) 0.0245(3) Uani 1 1 d D . . . .
C3 C 0.3794(2) 0.36452(8) 0.25437(15) 0.0274(3) Uani 1 1 d D . . . .
H3A H 0.458723 0.397712 0.252754 0.033 Uiso 1 1 calc R U . . .
H3B H 0.366698 0.339725 0.176328 0.033 Uiso 1 1 calc R U . . .
C4 C 0.24143(19) 0.44111(8) 0.35903(15) 0.0252(3) Uani 1 1 d . . . . .
C5 C 0.3510(2) 0.53949(8) 0.26355(16) 0.0297(3) Uani 1 1 d . . . . .
C6 C 0.3148(3) 0.52045(9) 0.13731(18) 0.0421(5) Uani 1 1 d . . . . .
H6 H 0.255407 0.483157 0.112885 0.050 Uiso 1 1 calc R U . . .
C7 C 0.3685(3) 0.55791(11) 0.0478(2) 0.0511(6) Uani 1 1 d . . . . .
H7 H 0.346015 0.544985 -0.036879 0.061 Uiso 1 1 calc R U . . .
C8 C 0.4542(3) 0.61374(10) 0.0820(2) 0.0482(5) Uani 1 1 d . . . . .
H8 H 0.488437 0.638666 0.021009 0.058 Uiso 1 1 calc R U . . .
C9 C 0.4888(3) 0.63226(10) 0.2074(2) 0.0446(5) Uani 1 1 d . . . . .
H9 H 0.546884 0.669938 0.231136 0.053 Uiso 1 1 calc R U . . .
C10 C 0.4381(2) 0.59537(9) 0.29897(18) 0.0363(4) Uani 1 1 d . . . . .
H10 H 0.462589 0.608130 0.383689 0.044 Uiso 1 1 calc R U . . .
C11 C 0.2262(2) 0.49043(9) 0.53749(17) 0.0322(4) Uani 1 1 d . . . . .
C12 C 0.2006(3) 0.50602(10) 0.66713(18) 0.0423(5) Uani 1 1 d . . . . .
H12A H 0.269570 0.479731 0.728866 0.063 Uiso 1 1 calc R U . . .
H12B H 0.092226 0.497308 0.670477 0.063 Uiso 1 1 calc R U . . .
H12C H 0.223576 0.551022 0.685311 0.063 Uiso 1 1 calc R U . . .
C13 C 0.1958(2) 0.43083(8) 0.47179(15) 0.0279(3) Uani 1 1 d . . . . .
C14 C 0.1311(2) 0.36721(8) 0.50422(16) 0.0288(3) Uani 1 1 d . . . . .
H14A H 0.018401 0.371112 0.501666 0.035 Uiso 1 1 calc R U . . .
H14B H 0.183757 0.354088 0.589200 0.035 Uiso 1 1 calc R U . . .
C15 C 0.15988(18) 0.31624(8) 0.40669(15) 0.0246(3) Uani 1 1 d . . . . .
C16 C 0.06663(19) 0.25422(8) 0.42020(16) 0.0287(3) Uani 1 1 d . . . . .
C17 C -0.0184(3) 0.15267(10) 0.3239(2) 0.0453(5) Uani 1 1 d . . . . .
H17A H -0.044144 0.135572 0.238123 0.054 Uiso 1 1 calc R U . . .
H17B H -0.117082 0.161181 0.350549 0.054 Uiso 1 1 calc R U . . .
C18 C 0.0757(3) 0.10371(12) 0.4103(3) 0.0603(6) Uani 1 1 d . . . . .
H18A H 0.179851 0.100314 0.392579 0.090 Uiso 1 1 calc R U . . .
H18B H 0.023651 0.062340 0.397110 0.090 Uiso 1 1 calc R U . . .
H18C H 0.084123 0.116954 0.496941 0.090 Uiso 1 1 calc R U . . .
C19 C 0.33575(19) 0.29676(8) 0.43974(15) 0.0248(3) Uani 1 1 d D . . . .
C20 C 0.1134(2) 0.34535(8) 0.27216(15) 0.0279(3) Uani 1 1 d . . . . .
H20A H 0.111935 0.311672 0.209018 0.033 Uiso 1 1 calc R U . . .
H20B H 0.008426 0.364461 0.259070 0.033 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C1 1.6707(16) . ?
O1 C19 1.223(2) . ?
O2 C16 1.331(2) . ?
O2 C17 1.464(2) . ?
O3 C16 1.203(2) . ?
N1 H1A 0.8600 . ?
N1 H1B 0.8600 . ?
N1 C1 1.315(2) . ?
N5 C3 1.441(2) . ?
N5 C4 1.417(2) . ?
N5 C20 1.469(2) . ?
N3 N4 1.378(2) . ?
N3 C4 1.368(2) . ?
N3 C5 1.426(2) . ?
N4 C11 1.327(2) . ?
C1 N2 1.416(2) . ?
N2 C3 1.508(2) . ?
N2 C19 1.3882(19) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C13 1.371(2) . ?
C5 C6 1.386(3) . ?
C5 C10 1.384(3) . ?
C6 H6 0.9300 . ?
C6 C7 1.390(3) . ?
C7 H7 0.9300 . ?
C7 C8 1.375(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.374(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.388(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.495(2) . ?
C11 C13 1.414(2) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14 1.495(2) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.543(2) . ?
C15 C16 1.534(2) . ?
C15 C19 1.536(2) . ?
C15 C20 1.541(2) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.491(3) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C16 O2 C17 116.77(14) . . ?
H1A N1 H1B 120.0 . . ?
C1 N1 H1A 120.0 . . ?
C1 N1 H1B 120.0 . . ?
C3 N5 C20 109.45(13) . . ?
C4 N5 C3 114.06(13) . . ?
C4 N5 C20 109.46(12) . . ?
N4 N3 C5 118.62(14) . . ?
C4 N3 N4 110.11(13) . . ?
C4 N3 C5 131.26(14) . . ?
C11 N4 N3 105.50(14) . . ?
N1 C1 S1 122.18(13) . . ?
N1 C1 N2 117.74(14) . . ?
N2 C1 S1 120.08(12) . . ?
C1 N2 C3 115.09(12) . . ?
C19 N2 C1 123.14(13) . . ?
C19 N2 C3 121.67(13) . . ?
N5 C3 N2 112.40(12) . . ?
N5 C3 H3A 109.1 . . ?
N5 C3 H3B 109.1 . . ?
N2 C3 H3A 109.1 . . ?
N2 C3 H3B 109.1 . . ?
H3A C3 H3B 107.9 . . ?
N3 C4 N5 126.25(14) . . ?
N3 C4 C13 108.16(14) . . ?
C13 C4 N5 125.57(15) . . ?
C6 C5 N3 120.98(16) . . ?
C10 C5 N3 118.84(16) . . ?
C10 C5 C6 120.14(17) . . ?
C5 C6 H6 120.5 . . ?
C5 C6 C7 119.02(19) . . ?
C7 C6 H6 120.5 . . ?
C6 C7 H7 119.4 . . ?
C8 C7 C6 121.2(2) . . ?
C8 C7 H7 119.4 . . ?
C7 C8 H8 120.4 . . ?
C9 C8 C7 119.22(19) . . ?
C9 C8 H8 120.4 . . ?
C8 C9 H9 119.6 . . ?
C8 C9 C10 120.75(19) . . ?
C10 C9 H9 119.6 . . ?
C5 C10 C9 119.64(18) . . ?
C5 C10 H10 120.2 . . ?
C9 C10 H10 120.2 . . ?
N4 C11 C12 121.05(16) . . ?
N4 C11 C13 111.65(15) . . ?
C13 C11 C12 127.29(16) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C4 C13 C11 104.57(15) . . ?
C4 C13 C14 122.30(15) . . ?
C11 C13 C14 133.13(15) . . ?
C13 C14 H14A 110.0 . . ?
C13 C14 H14B 110.0 . . ?
C13 C14 C15 108.43(13) . . ?
H14A C14 H14B 108.4 . . ?
C15 C14 H14A 110.0 . . ?
C15 C14 H14B 110.0 . . ?
C16 C15 C14 109.85(13) . . ?
C16 C15 C19 105.79(13) . . ?
C16 C15 C20 112.15(13) . . ?
C19 C15 C14 108.29(13) . . ?
C19 C15 C20 111.50(13) . . ?
C20 C15 C14 109.16(13) . . ?
O2 C16 C15 110.88(13) . . ?
O3 C16 O2 124.83(16) . . ?
O3 C16 C15 124.29(16) . . ?
O2 C17 H17A 109.5 . . ?
O2 C17 H17B 109.5 . . ?
O2 C17 C18 110.87(18) . . ?
H17A C17 H17B 108.1 . . ?
C18 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O1 C19 N2 123.01(15) . . ?
O1 C19 C15 117.76(14) . . ?
N2 C19 C15 119.23(13) . . ?
N5 C20 C15 108.17(13) . . ?
N5 C20 H20A 110.1 . . ?
N5 C20 H20B 110.1 . . ?
C15 C20 H20A 110.1 . . ?
C15 C20 H20B 110.1 . . ?
H20A C20 H20B 108.4 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1 H1A S1 0.86 2.86 3.4364(16) 125.5 4_566 yes
N1 H1A O1 0.86 1.96 2.5912(19) 129.2 . yes
N1 H1B O3 0.86 2.09 2.9368(19) 168.1 1_655 yes
C6 H6 N5 0.93 2.44 3.055(2) 123.2 . yes
C20 H20A O3 0.97 2.48 3.374(2) 153.6 4_565 yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 C1 N2 C3 -14.45(19) . . . . ?
S1 C1 N2 C19 161.96(13) . . . . ?
N1 C1 N2 C3 165.78(15) . . . . ?
N1 C1 N2 C19 -17.8(2) . . . . ?
N5 C4 C13 C11 -178.90(15) . . . . ?
N5 C4 C13 C14 1.5(3) . . . . ?
N3 N4 C11 C12 179.48(17) . . . . ?
N3 N4 C11 C13 0.6(2) . . . . ?
N3 C4 C13 C11 -0.41(19) . . . . ?
N3 C4 C13 C14 179.99(15) . . . . ?
N3 C5 C6 C7 178.27(19) . . . . ?
N3 C5 C10 C9 -177.64(17) . . . . ?
N4 N3 C4 N5 179.27(15) . . . . ?
N4 N3 C4 C13 0.79(19) . . . . ?
N4 N3 C5 C6 -158.58(18) . . . . ?
N4 N3 C5 C10 19.1(2) . . . . ?
N4 C11 C13 C4 -0.1(2) . . . . ?
N4 C11 C13 C14 179.42(18) . . . . ?
C1 N2 C3 N5 -164.81(13) . . . . ?
C1 N2 C19 O1 5.1(3) . . . . ?
C1 N2 C19 C15 -175.71(14) . . . . ?
C3 N5 C4 N3 79.7(2) . . . . ?
C3 N5 C4 C13 -102.07(19) . . . . ?
C3 N5 C20 C15 70.90(16) . . . . ?
C3 N2 C19 O1 -178.75(16) . . . . ?
C3 N2 C19 C15 0.5(2) . . . . ?
C4 N5 C3 N2 68.55(17) . . . . ?
C4 N5 C20 C15 -54.79(16) . . . . ?
C4 N3 N4 C11 -0.8(2) . . . . ?
C4 N3 C5 C6 20.0(3) . . . . ?
C4 N3 C5 C10 -162.23(18) . . . . ?
C4 C13 C14 C15 11.7(2) . . . . ?
C5 N3 N4 C11 178.05(15) . . . . ?
C5 N3 C4 N5 0.6(3) . . . . ?
C5 N3 C4 C13 -177.92(17) . . . . ?
C5 C6 C7 C8 -1.0(4) . . . . ?
C6 C5 C10 C9 0.1(3) . . . . ?
C6 C7 C8 C9 0.8(4) . . . . ?
C7 C8 C9 C10 -0.1(3) . . . . ?
C8 C9 C10 C5 -0.4(3) . . . . ?
C10 C5 C6 C7 0.6(3) . . . . ?
C11 C13 C14 C15 -167.77(18) . . . . ?
C12 C11 C13 C4 -178.93(19) . . . . ?
C12 C11 C13 C14 0.6(3) . . . . ?
C13 C14 C15 C16 -168.72(13) . . . . ?
C13 C14 C15 C19 76.20(16) . . . . ?
C13 C14 C15 C20 -45.37(17) . . . . ?
C14 C15 C16 O2 170.79(14) . . . . ?
C14 C15 C16 O3 -9.9(2) . . . . ?
C14 C15 C19 O1 74.32(19) . . . . ?
C14 C15 C19 N2 -104.95(16) . . . . ?
C14 C15 C20 N5 70.29(16) . . . . ?
C16 O2 C17 C18 -82.3(2) . . . . ?
C16 C15 C19 O1 -43.40(19) . . . . ?
C16 C15 C19 N2 137.33(15) . . . . ?
C16 C15 C20 N5 -167.74(13) . . . . ?
C17 O2 C16 O3 2.6(3) . . . . ?
C17 O2 C16 C15 -178.03(16) . . . . ?
C19 N2 C3 N5 18.7(2) . . . . ?
C19 C15 C16 O2 -72.55(17) . . . . ?
C19 C15 C16 O3 106.78(18) . . . . ?
C19 C15 C20 N5 -49.31(17) . . . . ?
C20 N5 C3 N2 -54.44(17) . . . . ?
C20 N5 C4 N3 -157.30(16) . . . . ?
C20 N5 C4 C13 20.9(2) . . . . ?
C20 C15 C16 O2 49.21(18) . . . . ?
C20 C15 C16 O3 -131.46(17) . . . . ?
C20 C15 C19 O1 -165.57(15) . . . . ?
C20 C15 C19 N2 15.2(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
